1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

C114H78N4 — CID 59816026

About 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 59816026) has the molecular formula C114H78N4 and a molecular weight of 1503.91 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
• PubChem CID: 59816026
• Molecular Formula: C114H78N4
• Molecular Weight: 1503.91 g/mol
• Exact Mass: 1502.62
• IUPAC Name: 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
• SMILES: c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccccc6)cc5)ccc3n4-c3ccc(-c4ccc(N(c5ccccc5)c5cccc(N(c6ccccc6)c6ccc(-c7ccc(-n8c9ccc(-c%10ccc(-c%11ccccc%11)cc%10)cc9c9cc(-c%10ccc(-c%11ccccc%11)cc%10)ccc98)cc7)cc6)c5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C114H78N4/c1-7-20-79(21-8-1)83-34-42-91(43-35-83)95-58-70-111-107(74-95)108-75-96(92-44-36-84(37-45-92)80-22-9-2-10-23-80)59-71-112(108)117(111)103-66-54-89(55-67-103)87-50-62-101(63-51-87)115(99-28-15-5-16-29-99)105-32-19-33-106(78-105)116(100-30-17-6-18-31-100)102-64-52-88(53-65-102)90-56-68-104(69-57-90)118-113-72-60-97(93-46-38-85(39-47-93)81-24-11-3-12-25-81)76-109(113)110-77-98(61-73-114(110)118)94-48-40-86(41-49-94)82-26-13-4-14-27-82/h1-78H
• InChIKey: UQRUQTDRWCVVSD-UHFFFAOYSA-N
• XLogP: 31.49
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.91
LogP ≤ 5	31.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 59816026) is 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccccc6)cc5)ccc3n4-c3ccc(-c4ccc(N(c5ccccc5)c5cccc(N(c6ccccc6)c6ccc(-c7ccc(-n8c9ccc(-c%10ccc(-c%11ccccc%11)cc%10)cc9c9cc(-c%10ccc(-c%11ccccc%11)cc%10)ccc98)cc7)cc6)c5)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

The InChIKey is UQRUQTDRWCVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H78N4/c1-7-20-79(21-8-1)83-34-42-91(43-35-83)95-58-70-111-107(74-95)108-75-96(92-44-36-84(37-45-92)80-22-9-2-10-23-80)59-71-112(108)117(111)103-66-54-89(55-67-103)87-50-62-101(63-51-87)115(99-28-15-5-16-29-99)105-32-19-33-106(78-105)116(100-30-17-6-18-31-100)102-64-52-88(53-65-102)90-56-68-104(69-57-90)118-113-72-60-97(93-46-38-85(39-47-93)81-24-11-3-12-25-81)76-109(113)110-77-98(61-73-114(110)118)94-48-40-86(41-49-94)82-26-13-4-14-27-82/h1-78H.

What are the key properties of 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 1503.91 g/mol, XLogP of 31.49, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 59816026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).